PubChemLite - Pe(22:4(7z,10z,13z,16z)/18:0) (C45H82NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN

InChI

InChI=1S/C45H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,25,27,43H,3-10,12,14-16,18,20,23-24,26,28-42,46H2,1-2H3,(H,49,50)/b13-11-,19-17-,22-21-,27-25-/t43-/m1/s1

InChIKey

WALILJXJZOCRCD-LFKCOKBZSA-N

Compound name

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadecanoyloxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	796.58508	288.4
[M+Na]+	818.56702	292.1
[M-H]-	794.57052	279.7
[M+NH4]+	813.61162	293.7
[M+K]+	834.54096	294.4
[M+H-H2O]+	778.57506	277.9
[M+HCOO]-	840.57600	288.9
[M+CH3COO]-	854.59165	296.7
[M+Na-2H]-	816.55247	266.6
[M]+	795.57725	284.7
[M]-	795.57835	284.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

796.58508

288.4

[M+Na]+

818.56702

292.1

[M-H]-

794.57052

279.7

[M+NH4]+

813.61162

293.7

[M+K]+

834.54096

294.4

[M+H-H2O]+

778.57506

277.9

[M+HCOO]-

840.57600

288.9

[M+CH3COO]-

854.59165

296.7

[M+Na-2H]-

816.55247

266.6

[M]+

795.57725

284.7

[M]-

795.57835

284.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Pe(22:4(7z,10z,13z,16z)/18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe